MMsINC Database Search


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MMsINC code: MMs03240322

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O(C)c1ccc(cc1)C(O)C(OCC)=O

InChI:

InChI=1/C11H14O4/c1-3-15-11(13)10(12)8-4-6-9(14-2)7-5-8/h4-7,10,12H,3H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8055 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -1.94166	SlogP: 1.3872	Reactive groups: 0

Topological Properties
Globularity: 0.129631	Sterimol/B1: 2.16372	Sterimol/B2: 2.96354	Sterimol/B3: 4.13522
Sterimol/B4: 6.80379	Sterimol/L: 13.2076

Surface and Volume Properties
Accessible surface: 433.741	Positive charged surface: 297.85	Negative charged surface: 135.891	Volume: 206.75
Hydrophobic surface: 327.177	Hydrophilic surface: 106.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.